TY - JOUR
T1 - Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations
AU - Okazawa, Kazuki
AU - Tsuji, Yuta
AU - Kurino, Keita
AU - Yoshida, Masataka
AU - Amamoto, Yoshifumi
AU - Yoshizawa, Kazunari
N1 - Funding Information:
This work was supported by KAKENHI grants (number JP21K04996 and JP22H00335) from the Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through the MEXT projects Integrated Research Consortium on Chemical Sciences, Cooperative Research Program of Network Joint Research Center for Materials and Devices and Elements Strategy Initiative to Form Core Research Center, and by JST-CREST JPMJCR15P5, JST-Mirai JPMJMI18A2, and JST, the establishment of university fellowships toward the creation of science technology innovation JPMJFS2132. The authors are grateful for a JSPS Grant-in-Aid for Scientific Research on Innovative Areas (Discrete Geometric Analysis for Materials Design, grant number JP20H04643, and Mixed Anion, grant number JP19H04700) and a Grant-in-Aid for Transformative Research Areas (A) “Supra-ceramics” (grant number JP22H05146). Y.T. acknowledges JACI Prize for Encouraging Young Researcher. This article is also based on results obtained from a project, JPNP21020, commissioned by the New Energy and Industrial Technology Development Organization (NEDO). The computations in this work were primarily performed using the computer facilities at the Research Institute for Information Technology, Kyushu University.
Funding Information:
This work was supported by KAKENHI grants (number JP21K04996 and JP22H00335) from the Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through the MEXT projects Integrated Research Consortium on Chemical Sciences, Cooperative Research Program of Network Joint Research Center for Materials and Devices and Elements Strategy Initiative to Form Core Research Center, and by JST-CREST JPMJCR15P5 JST-Mirai JPMJMI18A2, and JST, the establishment of university fellowships toward the creation of science technology innovation JPMJFS2132. The authors are grateful for a JSPS Grant-in-Aid for Scientific Research on Innovative Areas (Discrete Geometric Analysis for Materials Design grant number JP20H04643, and Mixed Anion, grant number JP19H04700) and a Grant-in-Aid for Transformative Research Areas (A) "Supra-ceramics" (grant number JP22H05146). Y.T. acknowledges JACI Prize for Encouraging Young Researcher. This article is also based on results obtained from a project, JPNP21020, commissioned by the New Energy and Industrial Technology Development Organization (NEDO). The computations in this work were primarily performed using the computer facilities at the Research Institute for Information Technology, Kyushu University.
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/12/13
Y1 - 2022/12/13
N2 - Binary alloy catalysts have the potential to exhibit higher activity than monometallic catalysts in nitrogen activation reactions. However, owing to the multiple possible combinations of metal elements constituting binary alloys, an exhaustive search for the optimal combination is difficult. In this study, we searched for the optimal binary alloy catalyst for nitrogen activation reactions using a combination of Bayesian optimization and density functional theory calculations. The optimal alloy catalyst proposed by Bayesian optimization had a surface energy of ∼0.2 eV/Å2and resulted in a low reaction heat for the dissociation of the NN bond. We demonstrated that the search for such binary alloy catalysts using Bayesian optimization is more efficient than random search.
AB - Binary alloy catalysts have the potential to exhibit higher activity than monometallic catalysts in nitrogen activation reactions. However, owing to the multiple possible combinations of metal elements constituting binary alloys, an exhaustive search for the optimal combination is difficult. In this study, we searched for the optimal binary alloy catalyst for nitrogen activation reactions using a combination of Bayesian optimization and density functional theory calculations. The optimal alloy catalyst proposed by Bayesian optimization had a surface energy of ∼0.2 eV/Å2and resulted in a low reaction heat for the dissociation of the NN bond. We demonstrated that the search for such binary alloy catalysts using Bayesian optimization is more efficient than random search.
UR - http://www.scopus.com/inward/record.url?scp=85143633617&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85143633617&partnerID=8YFLogxK
U2 - 10.1021/acsomega.2c05988
DO - 10.1021/acsomega.2c05988
M3 - Article
AN - SCOPUS:85143633617
VL - 7
SP - 45403
EP - 45408
JO - ACS Omega
JF - ACS Omega
SN - 2470-1343
IS - 49
ER -